N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 722186
• 分子式: C20H17N7OS
• 平均质量: 403.46028
• 单一同位素质量: 403.1215292
• SMILES: n1c(NC(=O)N2C(c3c(nc[nH]3)CC2)c2ncccc2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]cn2)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N7OS/c28-20(25-19-24-18(26-29-19)13-6-2-1-3-7-13)27-11-9-14-16(23-12-22-14)17(27)15-8-4-5-10-21-15/h1-8,10,12,17H,9,11H2,(H,22,23)(H,24,25,26,28)
• InChIKey: XMYKFTADFNDMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-pyridin-2-yl-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.1846485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.488194
• LogD (pH = 7.4): 3.0826683
• Log P: 3.1035128
• 摩尔折射率: 121.1527 cm^3
• 极化性: 41.613808 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.89
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3